N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 336211
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)c(n(c1=O)C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H24N2O4/c1-5-21(11-17(23)14-7-6-8-15(22)10-14)19(25)16-9-12(2)13(3)20(4)18(16)24/h6-10,17,22-23H,5,11H2,1-4H3
• InChIKey: WPGIDCGDLWZIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0609455
• LogD (pH = 7.4): 1.0563148
• Log P: 1.0610054
• 摩尔折射率: 98.0376 cm^3
• 极化性: 36.702503 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.87
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5